Comprehensive Spectroscopic and Optoelectronic Properties of BBL Organic Semiconductor
Dyari Mustafa Mamand, Hiwa Mohammad Qadr
Abstract
Abstract Poly(benzimidazobenzophenanthroline) (BBL) is a type of fully conjugated ladder polymer that includes benzenoid pieces compressed among an n-imino amide unit with naphthalenic. In this work, the spectroscopic and optoelectronic properties of the BBL were investigated by using quantum computational theory HF approximation, DFT, and the experimental solution method. The UV–Vis is a spectra and optical bandgap quantities that were achieved in experimentally measurements and compared with theoretical values associated with HF and DFT. Experimental bandgap energy from the UV–Vis was 1.83 eV and theoretical bandgap was 2.28, 2.25 and 2.26 eV for various basis set 3-21G, 6-31G and 6-311G correspond to DFT calculation. The value of the refractive index of the BBL molecule was found and compared to theoretical and practical bandgap energy associated with some formulas such as Moss, Ravindra, Herve–Vandamme, Reddy, Kumar and Singh relations.